LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt, thermostatted by fix controller

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000405788 secs
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

variable        tcontrol internal 0.5
fix             tstat all langevin v_tcontrol 0.5 0.5 2938940

# equilibrate

thermo          50
run		500
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6139081   -5.0199732 
      50   0.61546984   -5.9273631            0   -5.0043892  -0.80234884 
     100   0.58816457   -6.0381041            0   -5.1560778   -1.4213766 
     150   0.54978107   -6.0786179            0   -5.2541524   -1.6676166 
     200   0.52617482   -6.1036411            0   -5.3145762   -1.8461101 
     250   0.52287422   -6.1266535            0   -5.3425383   -1.9824146 
     300    0.5108217   -6.1212898            0   -5.3552488   -1.9340949 
     350   0.51609466   -6.1301783            0   -5.3562299   -1.9779768 
     400   0.50869337   -6.1435002            0   -5.3806509   -2.0654599 
     450   0.50821435   -6.1436659            0    -5.381535   -2.0660991 
     500   0.51057155    -6.138733            0   -5.3730671   -2.0305015 
Loop time of 0.469437 on 4 procs for 500 steps with 4000 atoms

Performance: 460125.812 tau/day, 1065.106 timesteps/s
97.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.31917    | 0.32582    | 0.32979    |   0.7 | 69.41
Neigh   | 0.048915   | 0.051251   | 0.053828   |   0.8 | 10.92
Comm    | 0.054731   | 0.059151   | 0.069726   |   2.5 | 12.60
Output  | 0.00028014 | 0.00033808 | 0.00048709 |   0.0 |  0.07
Modify  | 0.02967    | 0.031206   | 0.033305   |   0.8 |  6.65
Other   |            | 0.00167    |            |       |  0.36

Nlocal:    1000 ave 1027 max 969 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost:    2885.25 ave 2911 max 2861 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs:    37772 ave 38810 max 36870 min
Histogram: 2 0 0 0 0 0 0 0 1 1

Total # of neighbors = 151088
Ave neighs/atom = 37.772
Neighbor list builds = 25
Dangerous builds not checked

# instantaneous temp for control

fix             10 all controller 100 1.0 0.5 0.0 0.0                 c_thermo_temp 1.5 tcontrol

# time-average temp for control

#fix             ave all ave/time 5 20 100 c_thermo_temp
#fix             10 all controller 100 1.0 0.5 0.0 0.0 #                f_ave 1.5 tcontrol

# run with controller

run             2500
Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes
Step Temp E_pair E_mol TotEng Press 
     500   0.51057155    -6.138733            0   -5.3730671   -2.0305015 
     550   0.50420106   -6.1501845            0    -5.394072    -2.095219 
     600    0.5075585   -6.1512444            0    -5.390097   -2.0925064 
     650   0.61394102   -6.0420986            0   -5.1214173   -1.4274822 
     700   0.67032315    -5.965645            0   -4.9604117   -0.9694324 
     750    0.7995115   -5.8169475            0   -4.6179801  -0.13608729 
     800   0.87610143   -5.7296899            0   -4.4158663   0.40557198 
     850   0.96383524   -5.5956055            0   -4.1502141    1.1534463 
     900    1.0207275   -5.5145367            0   -3.9838283    1.6360277 
     950    1.0984003   -5.4082226            0   -3.7610341    2.2188238 
    1000     1.139839   -5.3115591            0   -3.6022281    2.7535047 
    1050    1.2025815   -5.2255494            0    -3.422128    3.2200737 
    1100    1.2595149   -5.1728043            0   -3.2840043    3.5501607 
    1150    1.3025925   -5.1191016            0   -3.1657013    3.8402647 
    1200    1.3678555   -5.0639122            0   -3.0126419    4.1910384 
    1250    1.3875027   -5.0214839            0   -2.9407501     4.404731 
    1300    1.3985783   -4.9905716            0   -2.8932285    4.5357644 
    1350     1.404464   -4.9440099            0   -2.8378405    4.7567965 
    1400    1.4439169   -4.9177331            0   -2.7523992    4.9211759 
    1450    1.4567014   -4.9145471            0   -2.7300412    4.9141048 
    1500    1.4538545   -4.9471549            0   -2.7669183    4.7845287 
    1550    1.4754919   -4.9216982            0   -2.7090137    4.9066693 
    1600    1.4836876   -4.9031127            0   -2.6781377    4.9962941 
    1650    1.4952819   -4.8996673            0   -2.6573052    5.0717102 
    1700    1.4951735   -4.8997078            0   -2.6575083     5.038247 
    1750    1.4776262   -4.8819892            0    -2.666104    5.1218618 
    1800    1.4696068   -4.8977646            0   -2.6939055    5.0316078 
    1850    1.4826885   -4.8925271            0   -2.6690504    5.0910199 
    1900    1.5071931   -4.9033121            0   -2.6430877    5.0838357 
    1950    1.4661426   -4.8827745            0   -2.6841104    5.0760354 
    2000    1.4767078   -4.9109185            0   -2.6964105    4.9734933 
    2050    1.4937469   -4.9028545            0   -2.6627943    5.0569847 
    2100    1.4773117   -4.8404457            0   -2.6250321     5.309595 
    2150    1.5092661   -4.9133618            0   -2.6500287    4.9779751 
    2200    1.4704363   -4.8641645            0   -2.6590615    5.1531222 
    2250    1.4983843   -4.8637168            0   -2.6167023    5.1627163 
    2300    1.5099457   -4.8616382            0   -2.5972859    5.2308054 
    2350    1.5175717   -4.8659949            0   -2.5902064    5.2342039 
    2400    1.4882052   -4.8943652            0   -2.6626154    5.0296201 
    2450    1.5095317    -4.874837            0   -2.6111055    5.2093244 
    2500    1.4868645      -4.8498            0   -2.6200609    5.2901738 
    2550    1.5321845   -4.8990536            0   -2.6013514    5.0684999 
    2600    1.4471055   -4.8422313            0   -2.6721158    5.2581052 
    2650    1.5274854   -4.8477035            0   -2.5570481    5.2963179 
    2700     1.532968    -4.824428            0   -2.5255508    5.4684052 
    2750    1.5040089   -4.8364477            0   -2.5809983    5.3343669 
    2800    1.5052109   -4.8374717            0   -2.5802198    5.3150061 
    2850     1.510141   -4.8485185            0   -2.5838732    5.2705772 
    2900    1.4994026   -4.8400966            0    -2.591555    5.3231654 
    2950    1.5057915   -4.8842358            0   -2.6261131    5.1645778 
    3000    1.5038806   -4.8661399            0    -2.610883    5.2228747 
Loop time of 2.39888 on 4 procs for 2500 steps with 4000 atoms

Performance: 450209.527 tau/day, 1042.152 timesteps/s
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6469     | 1.6659     | 1.7027     |   1.7 | 69.45
Neigh   | 0.25338    | 0.26008    | 0.26833    |   1.2 | 10.84
Comm    | 0.24458    | 0.30644    | 0.33939    |   6.6 | 12.77
Output  | 0.0012605  | 0.0020466  | 0.0043511  |   2.9 |  0.09
Modify  | 0.15009    | 0.15611    | 0.16933    |   2.0 |  6.51
Other   |            | 0.008278   |            |       |  0.35

Nlocal:    1000 ave 1014 max 988 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:    2705.25 ave 2718 max 2687 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs:    37851.2 ave 39431 max 36724 min
Histogram: 1 0 0 2 0 0 0 0 0 1

Total # of neighbors = 151405
Ave neighs/atom = 37.8513
Neighbor list builds = 125
Dangerous builds not checked

Total wall time: 0:00:02
